Crystallography Open Database

Information card for entry 4027575

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Structure parameters

Formula	C27 H32 O7
Calculated formula	C27 H32 O7
SMILES	C1(=O)[C@@H]2[C@H](C([C@H](CC(=O)OC)[C@]1([C@@H]1C(=C)C3=CC(=O)O[C@H]([C@@]3(CC1)C)c1cocc1)C)(C)C)O2
Title of publication	Enantioselective Total Synthesis of the Mexicanolides: Khayasin, Proceranolide, and Mexicanolide
Authors of publication	Jonathan M. Faber; Wilhelm A. Eger; Craig M. Williams
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8913 - 8921
a	10.6771 ± 0.0002 Å
b	10.6771 ± 0.0002 Å
c	21.568 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2458.76 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027575.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027575.cif
81660	2013-04-16	cif/ Adding structures of 4027575 via cif-deposit CGI script.	4027575.cif